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Ab initio SCF calculations were performed in the unit cell environment, making use of the periodic behaviour to compute a wave-function for the bulk material. Electric field gradient (EFG) calcula­tions were performed on the resulting wave-functions, and these are compared with experimental quadrupole coupling parameters. Examples of inorganic molecular and ionic crystals (nitrogen, chlorine and lithium nitride) and minerals or partially covalent lattice structures (alumina, petalite, α-quartz, boron oxide, boron nitride and sulphur nitride) are described. The effects of the basis set in these calculations are considered, and the limitations imposed by the nature of the calculation are described.

Quadrupole Coupling Assignments in Inorganic Periodic Systems by ab initio Calculation of Electric Field Gradients